2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole

C12H9N5O3S2 — CID 56810536

IUPAC2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole
SMILESCc1nc(Cc2nnc(Sc3ncccc3[N+](=O)[O-])o2)cs1
InChIInChI=1S/C12H9N5O3S2/c1-7-14-8(6-21-7)5-10-15-16-12(20-10)22-11-9(17(18)19)3-2-4-13-11/h2-4,6H,5H2,1H3
InChIKeyISSATDHMBFUTOW-UHFFFAOYSA-N
MW335.37 g/mol
LogP2.88
Rot. Bonds5

About 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole (PubChem CID 56810536) has the molecular formula C12H9N5O3S2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole
PubChem CID56810536
Molecular FormulaC12H9N5O3S2
Molecular Weight335.37 g/mol
Exact Mass335.01
IUPAC Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole
SMILESCc1nc(Cc2nnc(Sc3ncccc3[N+](=O)[O-])o2)cs1
InChIInChI=1S/C12H9N5O3S2/c1-7-14-8(6-21-7)5-10-15-16-12(20-10)22-11-9(17(18)19)3-2-4-13-11/h2-4,6H,5H2,1H3
InChIKeyISSATDHMBFUTOW-UHFFFAOYSA-N
XLogP2.88
TPSA107.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole (CID 56810536) is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole is Cc1nc(Cc2nnc(Sc3ncccc3[N+](=O)[O-])o2)cs1.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole?
The InChIKey is ISSATDHMBFUTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3S2/c1-7-14-8(6-21-7)5-10-15-16-12(20-10)22-11-9(17(18)19)3-2-4-13-11/h2-4,6H,5H2,1H3.
What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole?
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole has a molecular weight of 335.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 56810536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).